Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: Occurrence of O-4 molecular units
 
research article

Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: Occurrence of O-4 molecular units

Oda, T.
•
Pasquarello, Alfredo  orcid-logo
2002
Physical Review Letters

We modeled liquid oxygen using ab initio molecular dynamics in which both the atomic structure and the noncollinear magnetic structure evolve without constraints. The atomic structure shows preference for parallel alignment of first-neighbor molecules and is supported by an excellent agreement between theoretical and experimental nuclear structure factors. The magnetic structure shows short-range antiferromagnetic correlations in agreement with spin-polarized neutron diffraction data. The observed correlations primarily result from appropriate trajectories of colliding O-2 molecules. The simulation provides evidence for the occurrence of long-living O-4 molecular units.

  • Files
  • Details
  • Metrics
Loading...
Thumbnail Image
Name

PhysRevLett.89.197204.pdf

Type

Main Document

Version

Published version

Access type

openaccess

License Condition

N/A

Size

123.84 KB

Format

Adobe PDF

Checksum (MD5)

fe786bed2a8ea622551246b8a5443810

Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés